GENERAL INFO

Title: 000282537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -608.787453418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3136 1.9269 -2.0073 5.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1673 -85.8079 -85.4116 0.8536 -8.4303 0.0309

JOB |

Energies

Energy Value Units
SCF Done: -608.787457985 Eh
Zero-point correction 0.250623 Eh
Thermal correction to Energy 0.265568 Eh
Thermal correction to Enthalpy 0.266512 Eh
Thermal correction to Gibbs Free Energy 0.205509 Eh
Sum of electronic and zero-point Energies -608.536835 Eh
Sum of electronic and thermal Energies -608.521890 Eh
Sum of electronic and thermal Enthalpies -608.520946 Eh
Sum of electronic and thermal Free Energies -608.581949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1931 2.8932 0.6284 5.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2776 -85.9011 -85.9724 -5.5671 -6.6605 -0.4947

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